The CP2K project : input section FORCE_EVAL

Section FORCE_EVAL

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MIXED%MAPPING%FORCE_EVAL.

Defines the fragments and the mapping for each force_eval (an integer index (ID) needs to be provided as parameter). This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
Defines the index of the force_eval for which fragments and mappings are provided
This required keyword expects an integer
DEFINE_FRAGMENTS
DEFINE_FRAGMENTS ..
Specify the fragments definition of the force_eval through the fragments of the force_eval_mixed. This avoids the pedantic definition of the fragments for the force_eval, assuming the order of the fragments for the specified force_eval is the same as the sequence of integers provided. Easier to USE should be preferred to the specification of the single fragments.
This optional keyword expects a list of integers


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